# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CrFe2Ni # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-03-01 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 -5.654749012e+02 -5.654749012e+02 1.04 -5.317238695e+02 -5.317238695e+02 1.06 -5.009732419e+02 -5.009732419e+02 1.08 -4.726267178e+02 -4.726267178e+02 1.10 -4.462393006e+02 -4.462393006e+02 1.12 -4.217307115e+02 -4.217307115e+02 1.14 -3.989694784e+02 -3.989694784e+02 1.16 -3.776941003e+02 -3.776941003e+02 1.18 -3.574084834e+02 -3.574084834e+02 1.20 -3.375697197e+02 -3.375697197e+02 1.22 -3.181989099e+02 -3.181989099e+02 1.24 -2.998725341e+02 -2.998725341e+02 1.26 -2.830131030e+02 -2.830131030e+02 1.28 -2.676063986e+02 -2.676063986e+02 1.30 -2.534025105e+02 -2.534025105e+02 1.32 -2.402534075e+02 -2.402534075e+02 1.34 -2.280113576e+02 -2.280113576e+02 1.36 -2.163423348e+02 -2.163423348e+02 1.38 -2.048759588e+02 -2.048759588e+02 1.40 -1.934583691e+02 -1.934583691e+02 1.42 -1.821617270e+02 -1.821617270e+02 1.44 -1.711049833e+02 -1.711049833e+02 1.46 -1.602983369e+02 -1.602983369e+02 1.48 -1.496495646e+02 -1.496495646e+02 1.50 -1.390936418e+02 -1.390936418e+02 1.52 -1.286178790e+02 -1.286178790e+02 1.54 -1.182730476e+02 -1.182730476e+02 1.56 -1.082175741e+02 -1.082175741e+02 1.58 -9.870696028e+01 -9.870696028e+01 1.60 -8.994925831e+01 -8.994925831e+01 1.62 -8.195970621e+01 -8.195970621e+01 1.64 -7.461166512e+01 -7.461166512e+01 1.66 -6.778144131e+01 -6.778144131e+01 1.68 -6.139596938e+01 -6.139596938e+01 1.70 -5.538585586e+01 -5.538585586e+01 1.72 -4.967158498e+01 -4.967158498e+01 1.74 -4.417578834e+01 -4.417578834e+01 1.76 -3.886721060e+01 -3.886721060e+01 1.78 -3.376123148e+01 -3.376123148e+01 1.80 -2.889735565e+01 -2.889735565e+01 1.82 -2.431190019e+01 -2.431190019e+01 1.84 -2.001165552e+01 -2.001165552e+01 1.86 -1.597937247e+01 -1.597937247e+01 1.88 -1.249499131e+01 -1.249499131e+01 1.90 -9.623843494e+00 -9.623843494e+00 1.92 -7.331972774e+00 -7.331972774e+00 1.94 -5.653628724e+00 -5.653628724e+00 1.96 -4.468121245e+00 -4.468121245e+00 1.98 -3.645414325e+00 -3.645414325e+00 2.00 -3.089262918e+00 -3.089262918e+00 2.02 -2.735171545e+00 -2.735171545e+00 2.04 -2.540877802e+00 -2.540877802e+00 2.06 -2.475021401e+00 -2.475021401e+00 2.08 -2.508653711e+00 -2.508653711e+00 2.10 -2.613722241e+00 -2.613722241e+00 2.12 -2.763808441e+00 -2.763808441e+00 2.14 -2.937183873e+00 -2.937183873e+00 2.16 -3.118316039e+00 -3.118316039e+00 2.18 -3.295434011e+00 -3.295434011e+00 2.20 -3.460275070e+00 -3.460275070e+00 2.22 -3.608864201e+00 -3.608864201e+00 2.24 -3.741479519e+00 -3.741479519e+00 2.26 -3.858342457e+00 -3.858342457e+00 2.28 -3.959682794e+00 -3.959682794e+00 2.30 -4.046160604e+00 -4.046160604e+00 2.32 -4.118447921e+00 -4.118447921e+00 2.34 -4.176684820e+00 -4.176684820e+00 2.36 -4.221107344e+00 -4.221107344e+00 2.38 -4.252573658e+00 -4.252573658e+00 2.40 -4.272435898e+00 -4.272435898e+00 2.42 -4.282259288e+00 -4.282259288e+00 2.44 -4.283468734e+00 -4.283468734e+00 2.46 -4.277203826e+00 -4.277203826e+00 2.48 -4.264475742e+00 -4.264475742e+00 2.50 -4.246079230e+00 -4.246079230e+00 2.52 -4.222254311e+00 -4.222254311e+00 2.54 -4.192933761e+00 -4.192933761e+00 2.56 -4.158245236e+00 -4.158245236e+00 2.58 -4.118592476e+00 -4.118592476e+00 2.60 -4.074498247e+00 -4.074498247e+00 2.62 -4.026542482e+00 -4.026542482e+00 2.64 -3.975332130e+00 -3.975332130e+00 2.66 -3.921492202e+00 -3.921492202e+00 2.68 -3.865481517e+00 -3.865481517e+00 2.70 -3.807634455e+00 -3.807634455e+00 2.72 -3.748203915e+00 -3.748203915e+00 2.74 -3.687316187e+00 -3.687316187e+00 2.76 -3.624985698e+00 -3.624985698e+00 2.78 -3.561313889e+00 -3.561313889e+00 2.80 -3.496560591e+00 -3.496560591e+00 2.82 -3.431202984e+00 -3.431202984e+00 2.84 -3.365947379e+00 -3.365947379e+00 2.86 -3.301723656e+00 -3.301723656e+00 2.88 -3.239471466e+00 -3.239471466e+00 2.90 -3.180060735e+00 -3.180060735e+00 2.92 -3.124314436e+00 -3.124314436e+00 2.94 -3.072869638e+00 -3.072869638e+00 2.96 -3.026262458e+00 -3.026262458e+00 2.98 -2.984955108e+00 -2.984955108e+00 3.00 -2.947818306e+00 -2.947818306e+00 3.02 -2.907882346e+00 -2.907882346e+00 3.04 -2.856889568e+00 -2.856889568e+00 3.06 -2.786734147e+00 -2.786734147e+00 3.08 -2.689413713e+00 -2.689413713e+00 3.10 -2.557056506e+00 -2.557056506e+00 3.12 -2.382204166e+00 -2.382204166e+00 3.14 -2.157997761e+00 -2.157997761e+00 3.16 -1.878421864e+00 -1.878421864e+00 3.18 -1.538874966e+00 -1.538874966e+00 3.20 -1.144758222e+00 -1.144758222e+00 3.22 -1.024183907e+00 -1.024183907e+00 3.24 -9.710034509e-01 -9.710034509e-01 3.26 -9.190055518e-01 -9.190055518e-01 3.28 -8.680300702e-01 -8.680300702e-01 3.30 -8.178671461e-01 -8.178671461e-01 3.32 -7.683092631e-01 -7.683092631e-01 3.34 -7.192093233e-01 -7.192093233e-01 3.36 -6.705467109e-01 -6.705467109e-01 3.38 -6.224434473e-01 -6.224434473e-01 3.40 -5.751243556e-01 -5.751243556e-01 3.42 -5.288697871e-01 -5.288697871e-01 3.44 -4.839672635e-01 -4.839672635e-01 3.46 -4.406683820e-01 -4.406683820e-01 3.48 -3.991631253e-01 -3.991631253e-01 3.50 -3.595714360e-01 -3.595714360e-01 3.52 -3.219480994e-01 -3.219480994e-01 3.54 -2.862958281e-01 -2.862958281e-01 3.56 -2.525816432e-01 -2.525816432e-01 3.58 -2.207611198e-01 -2.207611198e-01 3.60 -1.907951021e-01 -1.907951021e-01 3.62 -1.626406876e-01 -1.626406876e-01 3.64 -1.362508184e-01 -1.362508184e-01 3.66 -1.115787757e-01 -1.115787757e-01 3.68 -8.857734653e-02 -8.857734653e-02 3.70 -6.719753300e-02 -6.719753300e-02 3.72 -4.738910144e-02 -4.738910144e-02 3.74 -2.910127725e-02 -2.910127725e-02 3.76 -1.228319987e-02 -1.228319987e-02 3.78 3.115380624e-03 3.115380624e-03 3.80 1.714384555e-02 1.714384555e-02 3.82 2.985012828e-02 2.985012828e-02 3.84 4.128034108e-02 4.128034108e-02 3.86 5.148045906e-02 5.148045906e-02 3.88 6.051086861e-02 6.051086861e-02 3.90 6.844849387e-02 6.844849387e-02 3.92 7.549300499e-02 7.549300499e-02 3.94 8.179884128e-02 8.179884128e-02 3.96 8.739939742e-02 8.739939742e-02 3.98 9.226032415e-02 9.226032415e-02 4.00 9.632275217e-02 9.632275217e-02 4.02 9.953348169e-02 9.953348169e-02 4.04 1.018636448e-01 1.018636448e-01 4.06 1.033182069e-01 1.033182069e-01 4.08 1.039383928e-01 1.039383928e-01 4.10 1.037984632e-01 1.037984632e-01 4.12 1.029987973e-01 1.029987973e-01 4.14 1.016498158e-01 1.016498158e-01 4.16 9.985728938e-02 9.985728938e-02 4.18 9.772070684e-02 9.772070684e-02 4.20 9.532177640e-02 9.532177640e-02 4.22 9.270633232e-02 9.270633232e-02 4.24 8.988324438e-02 8.988324438e-02 4.26 8.682188857e-02 8.682188857e-02 4.28 8.345290543e-02 8.345290543e-02 4.30 7.974445637e-02 7.974445637e-02 4.32 7.570521554e-02 7.570521554e-02 4.34 7.134407017e-02 7.134407017e-02 4.36 6.667100846e-02 6.667100846e-02 4.38 6.169727304e-02 6.169727304e-02 4.40 5.643590656e-02 5.643590656e-02 4.42 5.090209804e-02 5.090209804e-02 4.44 4.511369342e-02 4.511369342e-02 4.46 3.909205804e-02 3.909205804e-02 4.48 3.286270150e-02 3.286270150e-02 4.50 2.645626768e-02 2.645626768e-02 4.52 1.990998635e-02 1.990998635e-02 4.54 1.327049722e-02 1.327049722e-02 4.56 6.587635660e-03 6.587635660e-03 4.58 -8.294896031e-05 -8.294896031e-05 4.60 -6.678428033e-03 -6.678428033e-03 4.62 -1.312988753e-02 -1.312988753e-02 4.64 -1.936463229e-02 -1.936463229e-02 4.66 -2.530939409e-02 -2.530939409e-02 4.68 -3.089452399e-02 -3.089452399e-02 4.70 -3.605857930e-02 -3.605857930e-02 4.72 -4.075241607e-02 -4.075241607e-02 4.74 -4.494218592e-02 -4.494218592e-02 4.76 -4.861083871e-02 -4.861083871e-02 4.78 -5.176432192e-02 -5.176432192e-02 4.80 -5.442870676e-02 -5.442870676e-02 4.82 -5.663844408e-02 -5.663844408e-02 4.84 -5.843217233e-02 -5.843217233e-02 4.86 -5.984843042e-02 -5.984843042e-02 4.88 -6.092256538e-02 -6.092256538e-02 4.90 -6.168427172e-02 -6.168427172e-02 4.92 -6.215659890e-02 -6.215659890e-02 4.94 -6.235568963e-02 -6.235568963e-02 4.96 -6.229140317e-02 -6.229140317e-02 4.98 -6.196827023e-02 -6.196827023e-02 5.00 -6.138687565e-02 -6.138687565e-02 5.02 -6.054534161e-02 -6.054534161e-02 5.04 -5.944116671e-02 -5.944116671e-02 5.06 -5.807482184e-02 -5.807482184e-02 5.08 -5.644969637e-02 -5.644969637e-02 5.10 -5.457122365e-02 -5.457122365e-02 5.12 -5.244730812e-02 -5.244730812e-02 5.14 -5.008882681e-02 -5.008882681e-02 5.16 -4.751016693e-02 -4.751016693e-02 5.18 -4.472983876e-02 -4.472983876e-02 5.20 -4.177091861e-02 -4.177091861e-02 5.22 -3.866182234e-02 -3.866182234e-02 5.24 -3.543825489e-02 -3.543825489e-02 5.26 -3.214123828e-02 -3.214123828e-02 5.28 -2.881577581e-02 -2.881577581e-02 5.30 -2.550993829e-02 -2.550993829e-02 5.32 -2.227335063e-02 -2.227335063e-02 5.34 -1.915534348e-02 -1.915534348e-02 5.36 -1.620265036e-02 -1.620265036e-02 5.38 -1.345717653e-02 -1.345717653e-02 5.40 -1.095361713e-02 -1.095361713e-02 5.42 -8.717662317e-03 -8.717662317e-03 5.44 -6.764734852e-03 -6.764734852e-03 5.46 -5.099523787e-03 -5.099523787e-03 5.48 -3.716354955e-03 -3.716354955e-03 5.50 -2.600319384e-03 -2.600319384e-03 5.52 -1.728897774e-03 -1.728897774e-03 5.54 -1.073974462e-03 -1.073974462e-03 5.56 -6.041879838e-04 -6.041879838e-04 5.58 -2.847133958e-04 -2.847133958e-04 5.60 -8.325265526e-05 -8.325265526e-05 5.62 2.952981518e-05 2.952981518e-05 5.64 7.980931580e-05 7.980931580e-05 5.66 8.986723694e-05 8.986723694e-05 5.68 7.746981095e-05 7.746981095e-05 5.70 5.581382138e-05 5.581382138e-05 5.72 3.378182683e-05 3.378182683e-05 5.74 1.643290941e-05 1.643290941e-05 5.76 5.667455202e-06 5.667455202e-06 5.78 9.461232613e-07 9.461232613e-07 5.80 -1.775000000e-09 -1.769418103e-09 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00